N'-[(E)-[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidate

C12H13N5O2S — CID 135856000

IUPACN'-[(E)-[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidate
SMILESCCc1ccc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\N)[O-])c1
InChIInChI=1S/C12H13N5O2S/c1-2-8-4-3-5-17(7-8)10-9(20-12(19)15-10)6-14-16-11(13)18/h3-7H,2H2,1H3,(H3-,13,14,15,16,18,19)
InChIKeyWPPACRFFHUZNNA-UHFFFAOYSA-N
MW291.34 g/mol
LogP-0.72
Rot. Bonds4

About N'-[(E)-[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidate

N'-[(E)-[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidate (PubChem CID 135856000) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is N'-[(E)-[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidate.

Molecular Properties

Compound NameN'-[(E)-[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidate
PubChem CID135856000
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC NameN'-[(E)-[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidate
SMILESCCc1ccc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\N)[O-])c1
InChIInChI=1S/C12H13N5O2S/c1-2-8-4-3-5-17(7-8)10-9(20-12(19)15-10)6-14-16-11(13)18/h3-7H,2H2,1H3,(H3-,13,14,15,16,18,19)
InChIKeyWPPACRFFHUZNNA-UHFFFAOYSA-N
XLogP-0.72
TPSA110.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_C(11)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetyl-5-methyl-5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 3250498
4-(4-methylpyridinium-1-yl)-2-oxo-5-{(E)-[2-(phenylcarbonyl)hydrazinylidene]methyl}-1,3-thiazol-3-ide
CID 135650373
(2E)-2-[(Z)-1-pyridin-3-ylethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137100919
6-(3-Pyridylmethyl)-1,3,5-thiadiazine-2,4-dione
CID 514168
4-[(3-pyridinylmethyl)amino]-2(1H)-pyrimidinone
CID 53390170
5-[(Benzoylhydrazono)methyl]-4-(3,4-dimethylpyridin-1-ium-1-yl)thiazol-2-olate
CID 135439715
5-[(E)-(Carbamothioylhydrazono)methyl]-4-(3,5-dimethyl-1-pyridiniumyl)-2-oxo-1,3-thiazol-3-ide
CID 135439718
4-(3-Ethylpyridin-1-ium-1-yl)-5-[(phenylthiocarbamoylhydrazono)methyl]thiazol-2-olate
CID 135521415
4-(3,5-Dimethylpyridin-1-ium-1-yl)-5-[(phenylthiocarbamoylhydrazono)methyl]thiazol-2-olate
CID 135521511
4-(4-Methylpyridin-1-ium-1-yl)-5-[(phenylthiocarbamoylhydrazono)methyl]thiazol-2-olate
CID 135521515
4-(3,4-Dimethylpyridin-1-ium-1-yl)-5-[(phenylthiocarbamoylhydrazono)methyl]thiazol-2-olate
CID 135521526
4-(3-ethylpyridinium-1-yl)-2-oxo-5-{(E)-[2-(pyridin-4-ylcarbonyl)hydrazinylidene]methyl}-1,3-thiazol-3-ide
CID 135635686

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidate?
The IUPAC name of N'-[(E)-[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidate (CID 135856000) is N'-[(E)-[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidate.
What is the SMILES notation for N'-[(E)-[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidate?
The canonical SMILES for N'-[(E)-[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidate is CCc1ccc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\N)[O-])c1.
What is the InChIKey of N'-[(E)-[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidate?
The InChIKey is WPPACRFFHUZNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-2-8-4-3-5-17(7-8)10-9(20-12(19)15-10)6-14-16-11(13)18/h3-7H,2H2,1H3,(H3-,13,14,15,16,18,19).
What are the key properties of N'-[(E)-[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidate?
N'-[(E)-[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidate has a molecular weight of 291.34 g/mol, XLogP of -0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]carbamimidate is sourced from PubChem (CID 135856000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).